logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


ENAMINE-ZINC06880292

 MMsINC code: MMs01708778
Type: Neutral
Formula: C23H22N2O3
SMILES:   O=C1N(CC(=O)c2cc3CCCCc3cc2)C(=O)NC12CCc1c2cccc1
InChI:   InChI=1/C23H22N2O3/c26-20(18-10-9-15-5-1-2-7-17(15)13-18)14-25-21(27)23(24-22(25)28)12-11-16-6-3-4-8-19(16)23/h3-4,6,8-10,13H,1-2,5,7,11-12,14H2,(H,24,28)/t23-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=61.582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.44 g/mol  logS: -6.16352  SlogP: 3.45301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485385  Sterimol/B1: 2.41104  Sterimol/B2: 3.2503  Sterimol/B3: 4.94574
  Sterimol/B4: 7.12754  Sterimol/L: 17.8322 
 
 Surface and Volume Properties
  Accessible surface: 628.165  Positive charged surface: 390.978  Negative charged surface: 237.188  Volume: 358.375
  Hydrophobic surface: 516.31  Hydrophilic surface: 111.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.